Metabolomics Workbench : NIH Data Repository

Clustering data with hclust algorithm for (Study ST002823)

HILIC NEGATIVE ION MODE (Analysis AN004604)

Metabolite	Structure	F1	F2	F3
3,5,7,3^,4^-Pentahydroxyflavanone	ME733026	0.77	0.67	1.74
2-Butenedioic acid, 2-methyl-, (E)-	ME733012	0.82	0.59	1.79
L-Arginine	ME733163	0.81	0.61	1.78
N-alpha-Acetyl-L-ornithine	ME733182	0.81	0.61	1.78
Ursodeoxycholic acid	ME733217	0.66	0.59	1.94
(+/-)-5,6-Dihydroxy-8Z,11Z,14Z-eicosatrienoic acid	ME732954	0.66	0.55	2.04
2-Keto-D-gluconic acid	ME733016	0.60	0.62	2.02
D-Glucuronic acid	ME733110	0.61	0.62	2.02
Galacturonic acid	ME733138	0.61	0.62	2.02
Estriol	ME733131	0.69	0.65	1.79
D-Sorbitol	ME733126	0.64	0.69	1.88
Glycan 3^-Galactosyllactose	ME733141	0.63	0.67	1.91
L-Methionine, N-acetyl-	ME733173	0.72	0.44	2.12
D-Gluconic acid	ME733107	0.77	0.36	2.17
Galactonic acid	ME733137	0.76	0.36	2.19
Dinitramine	ME733111	0.57	0.52	2.19
NG,NG-Dimethyl-L-arginine	ME733188	0.61	0.51	2.16
3,7-Dihydroxy-12-oxocholanoic acid	ME733028	0.50	0.52	2.27
3-Oxocholic acid	ME733040	0.50	0.52	2.27
15-HETE	ME732986	0.48	0.57	2.24
Prostaglandin F2alpha ethylamide	ME733199	0.49	0.56	2.25
7,8,3^,4^-Tetrahydroxyflavone	ME733063	0.09	0.16	3.17
N-Nonanoyl-L-homoserine lactone	ME733189	0.20	0.17	3.14
Benzenepropanoic acid, 4-hydroxy-alpha-oxo-	ME733089	0.04	0.07	3.47
Benzenepropanoic acid, 3,4-dihydroxy-	ME733088	0.11	0.12	3.33
p-Hydroxyphenyllactic acid	ME733195	0.12	0.12	3.32
6-Ketoprostaglandin F1alpha	ME733062	0.50	0.59	2.59
3-Hydroxykynurenine	ME733037	0.34	0.25	2.76
D-Glucosamine	ME733108	0.27	0.21	2.94
Ala-Gly	ME733082	0.51	2.02	0.10
2,2-Dimethylsuccinic acid	ME733003	0.51	2.03	0.09
2-Oxopentanedioic acid	ME733019	0.50	2.03	0.09
3,4^-Dimethoxy-5,7,3^-trihydroxyflavone	ME733025	0.62	0.97	1.52
5S-Hydroxy-6E,8Z,11Z-eicosatrienoic acid	ME733058	0.65	0.88	1.59
4-Methylumbelliferyl beta-D-glucuronide	ME733045	0.85	0.75	1.52
2^,5^-Dihydroxychalcone	ME733007	0.91	0.67	1.57
3-Bromo-5-phenylsalicylic Acid	ME733029	0.88	0.72	1.54
5,5-Dimethyl-1,3-dioxane-2-ethanol	ME733049	0.91	0.69	1.53
11alpha-Hydroxytestosterone	ME732965	0.94	0.93	1.18
2-Methoxyestrone	ME733017	0.93	0.92	1.21
Heptadecasphing-4-enine	ME733149	0.92	0.95	1.16
N-Carboxyethyl-gamma-aminobutyric acid	ME733187	0.89	0.97	1.16
Flavine mononucleotide	ME733136	0.83	1.02	1.18
Glycan 6^-Sialyllactose	ME733142	0.83	1.03	1.17
Nalpha-Acetyl-L-lysine	ME733181	0.86	0.97	1.22
alpha-D-Galactosamine 1-phosphate	ME732957	0.86	0.98	1.20
D-Glucosamine, 6-sulfate	ME733109	0.86	0.98	1.20
5S,12R-Dihydroxy-6E,8E,10E,14Z-eicosatetraenoic acid	ME733056	0.75	1.06	1.23
cis-5,8,11,14-Eicosatetraenoic acid	ME733100	0.76	1.05	1.22
Glycan Sialylated tetraose type 1	ME733143	0.77	0.99	1.30
3-Hydroxy-7,8,2^-trimethoxyflavone	ME733035	0.75	1.00	1.31
cis-4,7,10,13,16,19-Docosahexaenoic acid	ME733099	0.75	1.00	1.31
4^,5-Dihydroxy-7-methoxyflavanone	ME733042	0.85	0.92	1.31
Guanosine	ME733148	0.85	0.94	1.27
2-Keto-3-deoxyoctonic acid	ME733014	0.81	0.90	1.37
D-(+)-Raffinose	ME733104	0.82	0.92	1.34
D-Psicose	ME733123	0.90	0.86	1.32
Glycan 3alpha-Galactobiose	ME733140	0.90	0.87	1.31
1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine	ME733000	0.83	0.86	1.35
D-(-)-Ribose	ME733103	0.86	0.86	1.36
L-Fucitol	ME733168	0.86	0.86	1.36
14,15-EE-(5Z)-E	ME732981	0.86	0.86	1.37
D-Lyxose	ME733117	0.87	0.86	1.37
9,10-Dihydroxy-12Z-octadecenoic acid	ME733074	0.86	0.87	1.35
12,13-DiHOME	ME732970	0.87	0.87	1.34
8S-Hydroxy-9E,11Z,14Z-eicosatrienoic acid	ME733071	0.86	0.88	1.34
Ascorbic acid 6-palmitate	ME733087	0.97	0.78	1.34
Prostaglandin F1alpha Alcohol	ME733198	0.95	0.85	1.27
Benzoic acid, 3-amino-2,5-dichloro-	ME733092	0.69	0.92	1.45
8,11-Eicosadiynoic acid	ME733068	0.71	0.98	1.39
N-Oleoyl-N-methyltaurine	ME733190	0.72	0.96	1.41
2^,4^-Dihydroxychalcone	ME733006	0.74	0.86	1.51
7-Hydroxyflavanone	ME733067	0.76	0.86	1.50
Homoeriodictyol	ME733155	0.79	0.87	1.44
D-Quinovose	ME733124	0.81	0.81	1.50
14,15-EE-(8Z)-E	ME732982	0.84	0.85	1.46
9Z,11E,13E-Octadecatrienoic acid methyl ester	ME733081	0.83	0.81	1.45
Succinic acid	ME733202	1.12	1.27	0.48
N-Acetyl-L-glutamic acid	ME733185	1.18	1.21	0.48
dl-Isocitric acid lactone	ME733113	1.14	1.23	0.51
L-Lysine	ME733172	1.15	1.21	0.52
Synephrine	ME733203	1.24	1.10	0.53
L-Alanyl-L-norleucine	ME733162	1.23	1.18	0.55
5-Aminolevulinic acid	ME733052	1.21	1.18	0.49
L-Leucine	ME733171	1.23	1.17	0.49
3-(2-Hydroxyethyl)indole	ME733021	1.02	1.33	0.52
Carbocyclic thromboxane A2	ME733095	1.05	1.27	0.51
Glycyl-L-norleucine	ME733146	1.14	1.18	0.58
Leu-Leu	ME733167	1.14	1.14	0.59
13,14-Dihydro-16,16-difluoro Prostaglandin E1	ME732976	1.08	1.21	0.61
3-Chloro-4-hydroxy-5-methoxybenzoic acid	ME733030	1.06	1.21	0.64
Benzenesulfonic acid, dimethyl-	ME733091	1.07	1.21	0.63
Ala-Leu	ME733083	1.05	1.25	0.59
11-Deoxy-16,16-dimethylprostaglandin E2	ME732967	1.08	1.24	0.57
Chenodeoxycholic acid	ME733096	1.06	1.26	0.56
L-Pipecolic acid	ME733174	0.70	1.37	0.86
(2E,4E)-Hexa-2,4-dienoic acid	ME732955	0.70	1.37	0.86
4,6-Dihydroxypyrimidine	ME733043	0.70	1.37	0.86
2-Ketobutyric acid	ME733015	0.68	1.48	0.74
11,12-Dihydroxy-5Z,8Z,14Z-eicosatrienoic acid	ME732964	0.79	1.40	0.72
15S-Hydroxy-8Z,11Z,13E-eicosatrienoic acid	ME732989	0.77	1.39	0.75
10(S),17(S)-DiHDoHE	ME732961	0.94	1.46	0.43
10R,17S-Dihydroxydocosa-4Z,7Z,11E,13E,15E,19Z-hexaenoic acid	ME732962	0.95	1.37	0.56
D-Ribose 5-phosphate	ME733125	0.88	1.43	0.56
Leukotriene B4 ethanolamide	ME733166	0.84	1.27	0.83
15-Keto-17-phenyl trinor prostaglandin F2alpha	ME732987	0.86	1.28	0.79
15(S)-HpETE	ME732984	0.85	1.31	0.76
9-Oxo-15S-hydroxy-5Z,13E-prostadienoic acid	ME733079	0.86	1.30	0.77
11-Oxo-15S-hydroxy-5Z,9,13E-prostatrienoic acid	ME732968	0.91	1.30	0.70
(+/-)-15-Hydroxy-5Z,8Z,11Z,13E,17Z-eicosapentaenoic acid	ME732952	0.92	1.29	0.70
His-Thr	ME733152	0.97	1.31	0.62
cis-4,10,13,16-Docosatetraenoic acid	ME733098	0.97	1.28	0.65
Trp-Ala	ME733214	0.97	1.27	0.67
8,12-iso-iPF2alpha-VI 1,5- lactone	ME733069	0.95	1.29	0.66
Taprostene free acid	ME733204	0.94	1.28	0.68
1-Hexadecanoyl-sn-glycero-3-phospho-(1^-sn-glycerol)	ME732997	1.22	0.68	1.17
Cytidine, 5-methyl-	ME733102	1.16	0.75	1.15
Gly-Gly	ME733147	1.08	0.77	1.20
6alpha-Prostaglandin I1	ME733061	1.04	0.88	1.14
Glutaric acid	ME733139	1.00	0.84	1.20
13S-Hydroxy-9Z,11E,15Z-octadecatrienoic acid	ME732980	1.27	0.84	0.89
2-Methylglutaric acid	ME733018	1.33	0.79	0.85
Pinolenic acid	ME733196	1.14	0.84	1.04
Elaidic acid	ME733128	1.15	0.89	0.96
Ethisterone	ME733132	1.17	0.89	0.94
9-Hydroxy-10E,12Z-octadecadienoic acid	ME733077	1.17	0.89	0.94
12(13)-Epoxy-9Z-octadecenoic acid	ME732969	1.17	0.89	0.94
13-HODE	ME732979	1.17	0.89	0.94
DL-Ornithine	ME733115	1.13	0.88	1.01
D-Ornithine	ME733122	1.12	0.90	0.99
trans-4-Hydroxy-L-proline	ME733210	1.13	0.91	0.97
3-Methyl-4-pentenoic acid	ME733038	0.64	1.31	1.03
Inosine	ME733157	0.72	1.28	0.96
12R-Hydroxy-5Z,8Z,10E,14Z-eicosatetraenoic acid	ME732973	0.76	1.23	0.98
cis-13,16-Docosadienoic acid	ME733097	0.77	1.24	0.96
3-Hydroxydodecanoic acid	ME733036	0.68	1.17	1.17
Leukotriene B4 dimethylamide	ME733165	0.78	1.10	1.14
2-Propyl-2-pentenoic acid	ME733020	0.83	1.07	1.12
3-Hexyne-2,5-diol, 2,5-dimethyl-	ME733032	0.83	1.07	1.13
p-Bromophenylacetic acid	ME733193	0.86	1.11	1.02
17-Phenyl trinor-13,14-dihydroprostaglandin A2	ME732993	0.81	1.13	1.06
D-Amygdalin	ME733105	0.83	1.12	1.05
Kavain, DL-	ME733160	0.83	1.13	1.03
5,6-Dehydroarachidonic acid	ME733050	0.79	1.18	1.02
Homobutein	ME733154	0.78	1.18	1.03
4-Phosphonobutyric acid	ME733047	0.74	1.17	1.10
Isosakuranetin	ME733159	0.75	1.19	1.06
17alpha-Ethynylestradiol	ME732991	1.20	1.02	0.72
L-Histidine	ME733170	1.18	1.08	0.66
5,8,11-Eicosatriynoic acid	ME733051	1.14	1.11	0.67
Aminomalonic acid	ME733086	1.12	1.12	0.69
L-Threonine	ME733177	1.11	1.12	0.70
3-Hydroxy-7,3^,4^,5^-tetramethoxyflavone	ME733034	0.98	1.14	0.78
9-Oxo-11R,15S,20-trihydroxy-5Z,13E-prostadienoic acid	ME733078	0.99	1.17	0.79
4-Androsten-3alpha-ol-17-one	ME733044	0.99	1.18	0.77
5-Androsten-3beta-ol-17-one	ME733053	1.00	1.18	0.76
DL-beta-Hydroxypalmitic acid	ME733112	1.00	1.17	0.76
Hexadecanedioic acid	ME733150	0.96	1.23	0.73
3,6^-Dimethoxy-2^-hydroxychalcone	ME733027	0.96	1.20	0.78
Prostaglandin A2 methyl ester	ME733197	0.96	1.21	0.76
Hydroxyflutamide	ME733156	1.05	1.09	0.75
12-Hydroxydodecanoic acid	ME732971	1.09	1.12	0.73
Docosatetraenoyl ethanolamide	ME733119	1.07	1.12	0.74
Glycyl-L-4-Hydroxyproline	ME733145	1.07	1.15	0.70
20-Carboxyarachidonic acid	ME733008	1.03	1.20	0.69
8-iso-Prostaglandin A2	ME733070	1.02	1.18	0.72
12-Oxoleukotriene B4	ME732972	1.04	1.18	0.70
11-Deoxy-11-methyleneprostaglandin D2	ME732966	1.04	1.17	0.71
trans-Glutaconic acid	ME733213	1.04	1.17	0.71
Dehydrocholic acid	ME733106	1.01	1.13	0.81
Mono-2-ethylhexyl phthalate	ME733179	1.01	1.13	0.81
17-Trifluoromethylphenyl trinor prostaglandin F2alpha	ME732994	1.05	1.08	0.83
3-Thiatetradecanoic Acid	ME733041	1.05	1.09	0.79
15-Ketofluprostenol	ME732988	1.04	1.11	0.81
Ala-Thr	ME733085	1.01	1.09	0.82
Epoxytricarballylic acid	ME733130	1.03	1.09	0.81
N-(2-Acetamido)iminodiacetic acid	ME733180	1.09	1.06	0.81
p-Toluenesulfonic acid	ME733201	1.09	1.06	0.81
2-Butanone, (2,4-dinitrophenyl)hydrazone	ME733011	1.10	1.04	0.81
3-Dehydroquinic acid	ME733031	1.11	1.04	0.81
L-Serine	ME733175	1.10	1.00	0.88
beta-Ketoadipic acid	ME732958	1.11	1.00	0.86
1H-Indole-3-carboxylic acid	ME732998	1.10	1.01	0.86
9(10)-EpOME	ME733072	1.10	1.02	0.85
16-Phenyl tetranor prostaglandin E1	ME732990	0.88	1.18	0.91
13,14-Dehydro-15-cyclohexyl Carbaprostacyclin	ME732975	0.88	1.23	0.84
Pentadecanoic acid	ME733194	0.92	1.21	0.81
17-Phenoxy trinor prostaglandin F2alpha ethyl amide	ME732992	0.90	1.19	0.85
5-trans-Prostaglandin F2alpha	ME733060	0.92	1.19	0.84
DELTA17-6-Ketoprostaglandin F1alpha	ME732959	0.92	1.17	0.87
15(S)-15-Methylprostaglandin F2alpha isopropyl ester	ME732983	0.94	1.14	0.88
Thromboxane B2	ME733207	0.94	1.15	0.87
N-Acetyl-D-galactosaminitol	ME733183	0.98	1.14	0.83
Dodecanedioic acid	ME733120	0.96	1.15	0.85
1-Octadecanoyl-sn-glycero-3-phospho-(1^-myo-inositol)	ME732999	0.96	1.15	0.85
2-Acetyl-5-(tetrahydroxybutyl)imidazole	ME733010	0.96	1.15	0.85
9-Deoxy-9-methylene Prostaglandin E2	ME733075	0.95	1.16	0.83
Carbaprostacyclin	ME733094	0.96	1.16	0.83
(+/-)-11-Hydroxy-4Z,7Z,9E,13Z,16Z,19Z-docosahexaenoic acid	ME732951	0.97	1.12	0.88
(+/-)-17-Hydroxy-4Z,7Z,10Z,13Z,15E,19Z-docosahexaenoic acid	ME732953	0.96	1.13	0.87
5S,15S-Dihydroxy-6E,8Z,11Z,13E-eicosatetraenoic acid	ME733057	0.99	1.12	0.85
9-Deoxy-9-methylene-16,16-dimethyl Prostaglandin E2	ME733076	0.98	1.11	0.86
2,3-Dinor 11beta-prostaglandin F2alpha	ME733004	0.94	1.11	0.92
Ethyl 7-hydroxycoumarin-4-carboxylate	ME733133	0.94	1.11	0.92
7alpha,27-Dihydroxycholesterol	ME733065	0.95	1.12	0.89
19(20)-EpDPE	ME732996	0.96	1.11	0.91
Eicosapentaenoyl ethanolamide	ME733127	0.96	1.11	0.90
Bicyclo-prostaglandin E1	ME733093	0.91	1.14	0.92
13,14-Dihydroprostaglandin F1alpha	ME732978	0.92	1.13	0.93
24S-Hydroxycholesterol	ME733009	0.91	1.12	0.94
Prostaglandin H2	ME733200	0.91	1.10	0.97
3-Oxo-1,8-octanedicarboxylic acid	ME733039	0.90	1.12	0.96
Uridine	ME733216	0.90	1.12	0.96
3,4^-Dimethoxy-2-hydroxychalcone	ME733023	1.05	0.97	0.98
3^,4^-Dimethoxy-2^-hydroxychalcone	ME733024	1.04	0.97	0.98
Glyceric acid	ME733144	1.04	0.99	0.97
Zeatin(ISTD)	ME732950	1.03	1.00	0.97
DL-Phenylalanine	ME733116	0.97	1.07	0.94
Dodecylbenzenesulfonic acid	ME733121	1.00	1.04	0.95
3-Hydroxy-4^-methoxyflavone	ME733033	0.99	1.03	0.96
ent-Corey PG-Lactone diol	ME733129	0.99	1.03	0.96
5-Benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid	ME733054	0.99	1.08	0.89
9-Oxo-15S-hydroxy-5Z,8(12),13E,17Z-prostatetraenoic acid	ME733080	1.00	1.07	0.89
2^,4^-Dihydroxy-4-methoxychalcone	ME733005	1.05	1.02	0.90
(N-(-2-Acetamido))-2-aminoethanesulfonic acid	ME732956	1.04	1.04	0.89
7,8-Dihydroneopterin	ME733064	0.92	1.04	1.05
Benzenesulfonic acid, 4-undecyl-	ME733090	0.90	1.06	1.04
1-(5Z,8Z,11Z,14Z-Eicosatetraenoyl)-sn-glycero-3-phospho-(1^-myo-inositol)	ME732960	0.94	1.06	0.99
5S,12R,20-Trihydroxy-6Z,8E,10E,14Z-eicosatetraenoic acid	ME733055	0.95	1.04	0.99
Thr-Pro	ME733208	0.96	1.04	0.99
Undecanedioic acid	ME733215	0.93	1.05	1.02
15-HEDE	ME732985	0.91	1.07	1.01
Thymidine	ME733209	0.91	1.07	1.02
3,4^-Dimethoxy-2^-hydroxychalcone	ME733022	0.92	1.07	1.01
12S-Hydroxy-5Z,8E,10E-heptadecatrienoic acid	ME732974	0.92	1.07	1.00
2-(1-Naphthyl)acetic acid	ME733001	0.92	1.07	1.00
Ala-Pro	ME733084	0.92	1.08	0.99
Ethylene glycol dodecyl ether sulfate	ME733135	0.91	1.08	1.00
His-Thr-Lys	ME733153	1.01	0.93	1.08
7-Chloro-3-methylquinoline-8-carboxylic acid	ME733066	0.98	0.96	1.08
Tetradecylbenzenesulfonic acid	ME733206	0.96	0.99	1.06
L-Glutathione, reduced	ME733169	0.94	0.98	1.11
Hexestrol	ME733151	0.94	1.01	1.08
Lactose	ME733161	0.91	1.01	1.09
Palatinose	ME733192	0.92	1.01	1.09
4-Morpholinopropanesulfonic acid	ME733046	1.24	1.44	0.10
N-Acetylneuraminic Acid, 2,3-Dehydro-2-deoxy-	ME733186	1.09	1.40	0.33
Docosahexaenoyl serotonin	ME733118	1.09	1.45	0.27
Isodeoxycholic acid	ME733158	1.08	1.42	0.22
Val-Leu	ME733218	1.24	1.29	0.30
2-(N-Morpholino)ethanesulfonic acid	ME733002	1.20	1.36	0.26
trans-Androsterone	ME733211	1.17	1.37	0.28
L-Aspartic acid	ME733164	2.13	0.41	0.40
Taurine	ME733205	1.53	0.65	0.81
2-Ethyl-2-hydroxybutyric acid	ME733013	1.48	0.72	0.85
Ethyl hydrogen malonate	ME733134	1.51	0.67	0.88
11(12)-EET ethanolamide	ME732963	1.64	0.74	0.56
Cyclic adenosine diphosphate ribose	ME733101	1.60	0.67	0.71
DL-Malic acid	ME733114	1.67	0.64	0.65
Maleic acid	ME733178	1.72	0.61	0.63
L-Thiocitrulline	ME733176	1.72	0.81	0.36
N-Acetyl-L-aspartic acid	ME733184	1.73	0.81	0.35
5(6)-EpETE methyl ester	ME733048	1.26	1.04	0.63
N-Palmitoyltaurine	ME733191	1.33	0.97	0.63
9(S)-HpOTrE	ME733073	1.45	0.88	0.60
trans-EKODE-(E)-Ib	ME733212	1.45	0.89	0.59
5-Sulfosalicylic acid	ME733059	1.52	0.96	0.41
13,14-Dihydro-16,16-difluoro Prostaglandin F2alpha	ME732977	1.37	1.06	0.45
17-Trifluoromethylphenyl trinor prostaglandin F2alpha isopropyl ester	ME732995	1.40	0.98	0.52

Factors:

F1	Factors:Control
F2	Factors:Smoke
F3	Factors:Smoke+ Neo

Data matrix